Fenpropathrin_CONF56_gas

Title:	Fenpropathrin_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419746
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H23NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Fenpropathrin_CONF56_gas
O	0.139807	2.360695	-0.486279
O	1.234995	0.427582	-0.711527
O	-2.750646	-2.553536	0.738205
N	-2.632458	3.617503	-1.797223
C	3.295587	1.758758	1.270900
C	3.804358	2.126666	-0.087800
C	2.332783	2.348981	0.243100
C	3.188998	0.308580	1.685087
C	3.602305	2.639194	2.464022
C	4.630211	3.382315	-0.272783
C	4.229001	1.057068	-1.069033
C	1.234044	1.576773	-0.360890
C	-1.034112	1.723974	-0.968706
C	-1.702812	0.897156	0.103642
C	-1.915635	2.801137	-1.424596
C	-1.903272	-0.456652	-0.111317
C	-2.090386	1.490613	1.298023
C	-2.490327	-1.229042	0.883719
C	-2.680162	0.711604	2.279501
C	-2.876806	-0.645345	2.082705
C	-2.000096	-3.327231	-0.102700
C	-2.680797	-4.200859	-0.936600
C	-0.611016	-3.293771	-0.093520
C	-1.964628	-5.052416	-1.764028
C	0.091444	-4.141836	-0.935067
C	-0.578330	-5.024225	-1.770688
H	2.062290	3.383154	0.425648
H	2.941753	-0.372852	0.877950
H	4.137397	-0.014997	2.119227
H	2.422121	0.192483	2.453281
H	2.875259	2.462794	3.258286
H	4.590992	2.408743	2.865937
H	3.577740	3.703156	2.237771
H	5.676626	3.192195	-0.025811
H	4.592412	3.706315	-1.314035
H	4.293942	4.219349	0.335684
H	4.130053	1.424320	-2.092041
H	5.282520	0.818528	-0.909610
H	3.664115	0.133731	-1.003451
H	-0.805380	1.092119	-1.833191
H	-1.589604	-0.905433	-1.045062
H	-1.939477	2.549991	1.460587
H	-2.988819	1.163062	3.212777
H	-3.333033	-1.257411	2.849517
H	-3.762764	-4.212578	-0.927520
H	-0.079336	-2.610236	0.556234
H	-2.497196	-5.736285	-2.411595
H	1.172888	-4.112519	-0.931404
H	-0.022824	-5.685154	-2.422031

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C12	1.351892
O1	C13	1.419942
O2	C12	1.201494
O3	C21	1.367132
O3	C18	1.357654
N4	C15	1.148538
C5	C6	1.496753
C5	C8	1.511929
C5	C9	1.514194
C5	C7	1.527000
C6	C7	1.524615
C6	C10	1.514235
C6	C11	1.512342
C7	H27	1.084437
C7	C12	1.472527
C8	H29	1.092081
C8	H30	1.091651
C8	H28	1.084873
C9	H33	1.088029
C9	H32	1.091854
C9	H31	1.091132
C10	H36	1.088088
C10	H35	1.091151
C10	H34	1.091845
C11	H37	1.091426
C11	H38	1.091888
C11	H39	1.084412
C13	C14	1.510205
C13	H40	1.094940
C13	C15	1.464650
C14	C17	1.388867
C14	C16	1.385347
C16	H41	1.082438
C16	C18	1.389718
C17	C19	1.384915
C17	H42	1.082350
C18	C20	1.388393
C19	H43	1.081706
C19	C20	1.385174
C20	H44	1.082021
C21	C23	1.389513
C21	C22	1.386351
C22	C24	1.386609
C22	H45	1.082069
C23	C25	1.385953
C23	H46	1.082628
C24	C26	1.386601
C24	H47	1.081965
C25	H48	1.081848
C25	C26	1.387613
C26	H49	1.081509

Total SCF energy

	Value	Units
Total Energy	-1132.67522290	Eh
Nuclear Repulsion	2254.90000459	Eh
Electronic Energy	-3387.57522749	Eh
One Electron Energy	-6018.34117844	Eh
Two Electron Energy	2630.76595095	Eh
Potential Energy	-2260.39621396	Eh
Kinetic Energy	1127.72099106	Eh
Virial Ratio	2.00439314
Dispersion correction	-0.024284918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.34046	-30.88015	1.46031
y	4.89021	-5.54393	-0.65372
z	6.97879	-6.23047	0.74832
μ [Debye]			4.48960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1132.6752229	Eh
Final Single Point Energy	-1132.69950782
Nuclear Repulsion	2254.90000459	Eh
Dispersion correction	-0.024284918	Eh

Report data

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